N'-[2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]ethane-1,2-diamine;methyl sulfate

C14H22N6O4S — CID 160527837

IUPACN'-[2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]ethane-1,2-diamine;methyl sulfate
SMILESCOS(=O)(=O)[O-].Cn1cc[n+](C)c1/N=N/c1ccccc1NCCN
InChIInChI=1S/C13H18N6.CH4O4S/c1-18-9-10-19(2)13(18)17-16-12-6-4-3-5-11(12)15-8-7-14;1-5-6(2,3)4/h3-6,9-10H,7-8,14H2,1-2H3;1H3,(H,2,3,4)
InChIKeyQVDIRLNLXCNBNC-UHFFFAOYSA-N
MW370.44 g/mol
LogP0.73
Rot. Bonds6

About N'-[2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]ethane-1,2-diamine;methyl sulfate

N'-[2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]ethane-1,2-diamine;methyl sulfate (PubChem CID 160527837) has the molecular formula C14H22N6O4S and a molecular weight of 370.44 g/mol. Its IUPAC name is N'-[2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]ethane-1,2-diamine;methyl sulfate.

Molecular Properties

Compound NameN'-[2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]ethane-1,2-diamine;methyl sulfate
PubChem CID160527837
Molecular FormulaC14H22N6O4S
Molecular Weight370.44 g/mol
Exact Mass370.14
IUPAC NameN'-[2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]ethane-1,2-diamine;methyl sulfate
SMILESCOS(=O)(=O)[O-].Cn1cc[n+](C)c1/N=N/c1ccccc1NCCN
InChIInChI=1S/C13H18N6.CH4O4S/c1-18-9-10-19(2)13(18)17-16-12-6-4-3-5-11(12)15-8-7-14;1-5-6(2,3)4/h3-6,9-10H,7-8,14H2,1-2H3;1H3,(H,2,3,4)
InChIKeyQVDIRLNLXCNBNC-UHFFFAOYSA-N
XLogP0.73
TPSA138.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]ethane-1,2-diamine;methyl sulfate?
The IUPAC name of N'-[2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]ethane-1,2-diamine;methyl sulfate (CID 160527837) is N'-[2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]ethane-1,2-diamine;methyl sulfate.
What is the SMILES notation for N'-[2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]ethane-1,2-diamine;methyl sulfate?
The canonical SMILES for N'-[2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]ethane-1,2-diamine;methyl sulfate is COS(=O)(=O)[O-].Cn1cc[n+](C)c1/N=N/c1ccccc1NCCN.
What is the InChIKey of N'-[2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]ethane-1,2-diamine;methyl sulfate?
The InChIKey is QVDIRLNLXCNBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6.CH4O4S/c1-18-9-10-19(2)13(18)17-16-12-6-4-3-5-11(12)15-8-7-14;1-5-6(2,3)4/h3-6,9-10H,7-8,14H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of N'-[2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]ethane-1,2-diamine;methyl sulfate?
N'-[2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]ethane-1,2-diamine;methyl sulfate has a molecular weight of 370.44 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]ethane-1,2-diamine;methyl sulfate is sourced from PubChem (CID 160527837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).